benzene-1,2-dicarboxamide

• ChemBase ID: 110869
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: NC(=O)c1ccccc1C(=O)N
• Canonical SMILES: NC(=O)c1ccccc1C(=O)N
• InChI: InChI=1S/C8H8N2O2/c9-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)
• InChIKey: NAYYNDKKHOIIOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,2-dicarboxamide
• IUPAC Traditional name: P-D
• Synonyms: phthalamide; Phthalamide; o-PHTHALAMIDE; 邻苯二酰胺

Database IDs

• CAS Number: 88-96-0
• EC Number: 201-870-6
• MDL Number: MFCD00025478
• Beilstein Number: 1868220
• Merck Index: 147369
• PubChem SID: 162096484
• PubChem CID: 6956

CALCULATED PROPERTIES

• Acid pKa: 13.340051
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.3254739
• LogD (pH = 7.4): -0.32547316
• Log P: -0.3254736
• Molar Refractivity: 44.2148 cm^3
• Polarizability: 16.034872 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223°C dec.

Safety Information

• RTECS: CZ2200000
• TSCA Listed: 是

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05216709

MP Biomedicals Rare Chemical collection